CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186344 (2528193)

Formula C₂₀H₂₁N₅O₂

MW 363.42

InChIKey SEZWYUFAFIPNFZ-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.0291

PSA 92.67

MR 103.399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.18129

PM7_Total_Energy_ev -4259.95514

PM7_Electronic_Energy_ev -35145.05516

PM7_Dipole_Debye 4.57021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 375.62

PM7_COSMO_Volue_cubic_ang 441.46

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.414676163918526

OPENEYE_Name 3-cyclopropyl-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide

SMILES c1cc(cc(c1)C2CC2)C(=O)Nc3cc(nn3c4nc(cc(=O)[nH]4)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C1CC1)C

InChI 1/C20H21N5O2/c1-3-16-11-18(26)23-20(21-16)25-17(9-12(2)24-25)22-19(27)15-6-4-5-14(10-15)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,21,23,26)/f/h22-23H

InChI_3D 1S/C20H21N5O2/c1-3-16-11-18(26)23-20(21-16)25-17(9-12(2)24-25)22-19(27)15-6-4-5-14(10-15)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,21,23,26)

AuxInfo 1/1/N:19,18,20,1,3,2,15,16,5,4,10,8,17,7,6,11,9,12,14,13,22,25,24,21,23,26,27/E:(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;;s15;s7s15s16;s8;;s11s19;d8;s11d13;s9s13s21;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;-1.7987,3.656,0;-2.7244,4.0341,0;-1.9333,4.6488,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;-1.9047,3.1674,0;-1.2991,3.6363,0;-3.095,4.3698,0;-2.9909,3.611,0;-2.1665,5.0911,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5186344

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.sdf

Formula	C₂₀H₂₁N₅O₂
MW	363.42
InChIKey	SEZWYUFAFIPNFZ-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.0291
PSA	92.67
MR	103.399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.18129
PM7_Total_Energy_ev	-4259.95514
PM7_Electronic_Energy_ev	-35145.05516
PM7_Dipole_Debye	4.57021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	375.62
PM7_COSMO_Volue_cubic_ang	441.46
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.414676163918526
OPENEYE_Name	3-cyclopropyl-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1cc(cc(c1)C2CC2)C(=O)Nc3cc(nn3c4nc(cc(=O)[nH]4)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)C1CC1)C
InChI	1/C20H21N5O2/c1-3-16-11-18(26)23-20(21-16)25-17(9-12(2)24-25)22-19(27)15-6-4-5-14(10-15)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,21,23,26)/f/h22-23H
InChI_3D	1S/C20H21N5O2/c1-3-16-11-18(26)23-20(21-16)25-17(9-12(2)24-25)22-19(27)15-6-4-5-14(10-15)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,21,23,26)
AuxInfo	1/1/N:19,18,20,1,3,2,15,16,5,4,10,8,17,7,6,11,9,12,14,13,22,25,24,21,23,26,27/E:(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;;s15;s7s15s16;s8;;s11s19;d8;s11d13;s9s13s21;s12s13;s9s14;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;-1.7987,3.656,0;-2.7244,4.0341,0;-1.9333,4.6488,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;-1.9047,3.1674,0;-1.2991,3.6363,0;-3.095,4.3698,0;-2.9909,3.611,0;-2.1665,5.0911,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5186344
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186344.sdf